Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-1.506 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 eVThe energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures. |
Density3.36 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.954 eVIn general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic. |
Hermann MauguinFm3m [225] |
Hall-F 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
ZnO (mp-2133) | <0 0 1> | <1 1 1> | 0.002 | 291.3 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.002 | 224.3 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 0.002 | 280.3 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 0.005 | 280.3 |
ZnO (mp-2133) | <1 0 0> | <1 0 0> | 0.006 | 280.3 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 0.008 | 56.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 0.011 | 291.3 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 0.012 | 317.2 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.014 | 317.2 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 0.014 | 168.2 |
TiO2 (mp-2657) | <1 0 0> | <1 1 0> | 0.015 | 317.2 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.015 | 224.3 |
ZrO2 (mp-2858) | <1 0 -1> | <1 1 1> | 0.017 | 291.3 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 0.018 | 158.6 |
Cu (mp-30) | <1 1 1> | <1 1 1> | 0.020 | 291.3 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.024 | 280.3 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 0.025 | 280.3 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 0.026 | 168.2 |
C (mp-66) | <1 1 1> | <1 1 1> | 0.027 | 291.3 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.028 | 158.6 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.031 | 112.1 |
CaCO3 (mp-3953) | <0 0 1> | <1 1 1> | 0.032 | 291.3 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 0.032 | 280.3 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 1 0> | 0.035 | 158.6 |
YAlO3 (mp-3792) | <0 1 1> | <1 1 1> | 0.037 | 97.1 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 0.039 | 224.3 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 0.040 | 112.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.044 | 280.3 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 0> | 0.052 | 224.3 |
Ni (mp-23) | <1 1 1> | <1 1 0> | 0.054 | 317.2 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 0.057 | 79.3 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 0.057 | 56.1 |
LaF3 (mp-905) | <1 1 0> | <1 0 0> | 0.059 | 280.3 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 0.060 | 237.9 |
LiAlO2 (mp-3427) | <1 1 0> | <1 1 0> | 0.062 | 237.9 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 0.063 | 112.1 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 0> | 0.065 | 237.9 |
LiTaO3 (mp-3666) | <1 0 0> | <1 1 1> | 0.070 | 291.3 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 0.074 | 224.3 |
YAlO3 (mp-3792) | <1 0 0> | <1 1 0> | 0.076 | 79.3 |
ZnO (mp-2133) | <1 1 0> | <1 1 0> | 0.078 | 237.9 |
ZrO2 (mp-2858) | <1 0 0> | <1 1 1> | 0.079 | 291.3 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 0.082 | 280.3 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 0.084 | 224.3 |
MgO (mp-1265) | <1 1 1> | <1 0 0> | 0.087 | 280.3 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 0.088 | 112.1 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 0.089 | 168.2 |
GaTe (mp-542812) | <1 0 0> | <1 0 0> | 0.089 | 224.3 |
NdGaO3 (mp-3196) | <0 0 1> | <1 0 0> | 0.090 | 280.3 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 0.090 | 158.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
21 | 4 | 4 | 0 | 0 | 0 |
4 | 21 | 4 | 0 | 0 | 0 |
4 | 4 | 21 | 0 | 0 | 0 |
0 | 0 | 0 | 3 | 0 | 0 |
0 | 0 | 0 | 0 | 3 | 0 |
0 | 0 | 0 | 0 | 0 | 3 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
50.6 | -8 | -8 | 0 | 0 | 0 |
-8 | 50.6 | -8 | 0 | 0 | 0 |
-8 | -8 | 50.6 | 0 | 0 | 0 |
0 | 0 | 0 | 334.1 | 0 | 0 |
0 | 0 | 0 | 0 | 334.1 | 0 |
0 | 0 | 0 | 0 | 0 | 334.1 |
Shear Modulus GV5 GPa |
Bulk Modulus KV10 GPa |
Shear Modulus GR4 GPa |
Bulk Modulus KR10 GPa |
Shear Modulus GVRH5 GPa |
Bulk Modulus KVRH10 GPa |
Elastic Anisotropy1.44 |
Poisson's Ratio0.29 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.71 | 0.00 | -0.00 |
0.00 | 2.71 | -0.00 |
-0.00 | -0.00 | 2.71 |
Dielectric Tensor εij (total) |
||
---|---|---|
5.69 | 0.00 | -0.00 |
0.00 | 5.69 | -0.00 |
-0.00 | -0.00 | 5.69 |
Polycrystalline dielectric constant
εpoly∞
2.71
|
Polycrystalline dielectric constant
εpoly
5.69
|
Refractive Index n1.65 |
Potentially ferroelectric?Unknown |
Equation | E0 (eV) | V0 (Å3) | B | C | |||
---|---|---|---|---|---|---|---|
mie_gruneisen | -2.759 | 52.627 | 0.524 | 7.700 | |||
pack_evans_james | -2.759 | 52.631 | 0.058 | 3.904 | |||
vinet | -2.759 | 52.586 | 0.536 | 5.988 | |||
tait | -2.759 | 52.588 | 0.059 | 6.066 | |||
birch_euler | -2.759 | 52.616 | 0.066 | 0.927 | |||
pourier_tarantola | -2.760 | 52.573 | 0.010 | 2.946 | |||
birch_lagrange | -2.761 | 52.625 | 0.039 | 6.461 | |||
murnaghan | -2.758 | 52.694 | 0.056 | 3.748 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Sr4SO3 (mp-1079788) | 0.0000 | 0.200 | 3 |
BaSr3O4 (mp-984729) | 0.0000 | 0.044 | 3 |
ScH4Pd3 (mp-981386) | 0.0000 | 0.039 | 3 |
Sr3CdO4 (mp-981103) | 0.0000 | 0.019 | 3 |
SrCa3O4 (mp-978844) | 0.0000 | 0.040 | 3 |
YP (mp-994) | 0.0000 | 0.000 | 2 |
YSe (mp-2637) | 0.0000 | 0.000 | 2 |
TaC (mp-1086) | 0.0000 | 0.000 | 2 |
SmSe (mp-1447) | 0.0000 | 0.000 | 2 |
NbO (mp-2692) | 0.0000 | 0.787 | 2 |
Sc (mp-1008681) | 0.0000 | 0.719 | 1 |
Ca (mp-10683) | 0.0000 | 0.393 | 1 |
C (mp-998866) | 0.0000 | 2.763 | 1 |
Sb (mp-133) | 0.0000 | 0.051 | 1 |
Na (mp-1093989) | 0.0000 | 1.074 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Rb_sv I |
Final Energy/Atom-2.7586 eV |
Corrected Energy-5.5172 eV
-5.5172 eV = -5.5172 eV (uncorrected energy)
|
Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)